I'm getting "Fatal error: Residue 'UNK' not found in residue topology database." how to rectify?

I've a new ligand and named it as 'UNK' in pdb file. While generating the ligand topology through GROMACS by following its protein-ligand tutorial. I'm getting this fatal error: " Residue 'UNK'...

31 December 2019 9,298 10 View

In Schrodinger maestro 12.2, how to change from dummy GPU host to local host?

I'm trying to do energy minimization on the system, but I'm encountering error message: Cannot start job with dummy GPU host set. Please set valid CPU or GPU host.

11 December 2019 617 3 View

How to repeat an operation on an atom selection for multiple times in PyMol?

Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...

02 March 2021 4,569 4 View

How to define and get results (stresses) for certain points of a model in abaqus, using python? When the size of the model changes?

I want to do a parameter study of a aixsymmetric cylinder in Abaqus. I want to create several jobs where I get the stresses for 3 different points in my model. These points are defined. I wrote a...

01 March 2021 10,078 1 View

Which is suitable for use with Python? MySQL or SQL Server?

Which is suitable for use with Python? MySQL or SQL Server? What is your suggestion?

01 March 2021 3,422 3 View

Can anyone provide the Support vector regression code structure of LIBSVM MATLAB or python ?

Please, if Gaussian Parameter optimization is possible in this code structure

28 February 2021 278 3 View

How to modify Johnson cook equation in ABAQUS?

I wanted to add an extra parameter to the existing Johnson cook equation in the ABAQUS simulation. How to add those extra parameters. Ref: A modified Johnson-Cook material model with strain...

28 February 2021 4,841 3 View

No module named 'tensorflow.keras.backend.tensorflow_backend' ?

System Description Cuda 11.2 GeForce GTX 1080ti tensorflow version 2.4.1 keras version 2.2.0 python version 3.8 I was getting the below error when I try to run my code on the...

25 February 2021 6,673 2 View

Implementation of chance-constrained optimization problem via scenario approach?

23 February 2021 7,826 2 View

Bayesian decision trees and bayesian regression trees in Python and/or R?

I am looking for implementation of bayesian decision trees and bayesian regression trees in Python and/or R.. Do you know if the existing libraries support this

23 February 2021 6,689 3 View

Are there packages (R or Python) for simple models (bucket?) to assess soil water content?

Hi everyone. I am researching droguht effects on soil water drought. I am looking for already implemented functions in R or Python to estimate soil water content from precipitation,...

21 February 2021 2,084 1 View

How can I retrieve FASTA sequence from gene ID or UID of a Gene ? I have GeneBank IDs ?

I treid to use Entrez Batch, but it redirects me to NCBI site. Is there any script of Linux or Python through which I can download Fasta sequence of list of gene ID ?

21 February 2021 7,783 12 View